1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 790194
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)C)F)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1ccc(cc1F)C)c1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c1-3-27-20-13-26-12-19(20)25-14-24-21(16-7-5-4-6-8-16)22(25)17-10-9-15(2)11-18(17)23/h4-11,14,19-20H,3,12-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: JIWARDQALUCYRZ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-(2-fluoro-4-methylphenyl)-4-phenylimidazole
• 别名: 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.412991
• LogD (pH = 7.4): 4.5437245
• Log P: 4.5457435
• 摩尔折射率: 103.152 cm^3
• 极化性: 42.09588 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.6
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5